ergo
integrals_2el_K_prep.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef INTEGRALS_2EL_K_PREP_HEADER
39 #define INTEGRALS_2EL_K_PREP_HEADER
40 
41 #include "basisinfo.h"
42 #include "integrals_2el.h"
43 #include "csr_matrix.h"
44 
45 int
46 create_CSR_for_K(const BasisInfoStruct & basisInfo,
47  const IntegralInfo & integralInfo,
48  const JK::Params& J_K_params,
49  csr_matrix_struct* dens_CSR,
50  csr_matrix_struct* K_CSR,
51  int symmetryFlag);
52 
53 
54 #endif
identify_needed_elements_thread_struct::neighborList
const neighbor_basisfunc_struct * neighborList
Definition: integrals_2el_K_prep.cc:336
csr_matrix_struct::symmetryFlag
int symmetryFlag
Definition: csr_matrix.h:54
JK::Params::threshold_K
ergo_real threshold_K
Definition: integrals_2el.h:48
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
identify_needed_elements_thread_struct::thread_ID
int thread_ID
Definition: integrals_2el_K_prep.cc:331
get_list_of_labeled_distrs_maxLimitingFactor
int get_list_of_labeled_distrs_maxLimitingFactor(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real *resultMaxLimitingFactor, ergo_real maxDensityMatrixElement)
Definition: integrals_2el_utils.cc:269
csr_matrix.h
Compressed sparse row (CSR) matrix functionality.
DistributionSpecStructLabeled::basisFuncIndex_1
int basisFuncIndex_1
Definition: basisinfo.h:59
listsStruct::n_saved
int n_saved
Definition: integrals_2el_K_prep.cc:309
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
create_CSR_for_K
int create_CSR_for_K(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, csr_matrix_struct *dens_CSR, csr_matrix_struct *K_CSR, int symmetryFlag)
Definition: integrals_2el_K_prep.cc:532
ergo_real
double ergo_real
Definition: realtype.h:69
identify_needed_elements_thread_struct::resultCode
int resultCode
Definition: integrals_2el_K_prep.cc:340
identify_needed_elements_thread_struct::longListCounterList
int * longListCounterList
Definition: integrals_2el_K_prep.cc:339
identify_needed_elements_thread_struct::identify_needed_elements_thread_struct
identify_needed_elements_thread_struct(const csr_matrix_struct *dens_CSR_, const int *noOfNeighborsList_, const neighbor_basisfunc_struct *neighborList_)
Definition: integrals_2el_K_prep.cc:341
do_sort_int_list
static void do_sort_int_list(int *list, int n)
Definition: integrals_2el_K_prep.cc:96
identify_needed_elements_thread_struct::threshold
ergo_real threshold
Definition: integrals_2el_K_prep.cc:333
listsStruct::longList
int ** longList
Definition: integrals_2el_K_prep.cc:307
ergo_CSR_create
int ergo_CSR_create(csr_matrix_struct *csr, int symmetryFlag, int n, long nnz, const std::vector< int > &rowind, const std::vector< int > &colind)
Definition: csr_matrix.cc:75
BasisInfoStruct
Definition: basisinfo.h:112
distr_idxs_and_factor_struct::i1
int i1
Definition: integrals_2el_K_prep.cc:506
listsStruct::listsStruct
listsStruct()
Definition: integrals_2el_K_prep.cc:310
JK::Params
Definition: integrals_2el.h:45
template_blas_fabs
Treal template_blas_fabs(Treal x)
DistributionSpecStructLabeled::basisFuncIndex_2
int basisFuncIndex_2
Definition: basisinfo.h:60
identify_needed_elements
static int identify_needed_elements(ergo_real threshold, const csr_matrix_struct *dens_CSR, const int noOfNeighborsList[], const neighbor_basisfunc_struct *neighborList, int maxNoOfNeighbors, int **longList, int *longListCounterList, int nThreads)
Tries to predict which elements of K will be needed.
Definition: integrals_2el_K_prep.cc:373
identify_needed_elements_thread_struct::maxNoOfNeighbors
int maxNoOfNeighbors
Definition: integrals_2el_K_prep.cc:337
find_doubles_in_sorted_list
static int find_doubles_in_sorted_list(const int *list, int n)
Definition: integrals_2el_K_prep.cc:112
find_int_in_list
static int find_int_in_list(const int *list, int listLength, int i)
Definition: integrals_2el_K_prep.cc:84
listsStruct::init
void init(int n)
Definition: integrals_2el_K_prep.cc:319
listsStruct::~listsStruct
~listsStruct()
Definition: integrals_2el_K_prep.cc:311
identify_needed_elements_thread_struct::longList
int ** longList
Definition: integrals_2el_K_prep.cc:338
distr_idxs_and_factor_struct
Definition: integrals_2el_K_prep.cc:505
identify_needed_elements_thread_struct
Definition: integrals_2el_K_prep.cc:329
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
find_int_in_sorted_list
static int find_int_in_sorted_list(const int *list, int listLength, int i)
Definition: integrals_2el_K_prep.cc:57
csr_matrix_struct::n
int n
Definition: csr_matrix.h:52
ergo_CSR_get_values_singlerow
int ergo_CSR_get_values_singlerow(const csr_matrix_struct *csr, int row, std::vector< int > &colind, std::vector< ergo_real > &values, int nvalues)
Definition: csr_matrix.cc:358
DistributionSpecStructLabeled
Definition: basisinfo.h:58
integrals_2el_utils.h
Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matri...
integrals_2el_K_prep.h
Code for preparing for computation of the Hartree-Fock exchange matrix K.
csr_matrix_struct
Definition: csr_matrix.h:51
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
identify_needed_elements_thread_struct::dens_CSR
const csr_matrix_struct * dens_CSR
Definition: integrals_2el_K_prep.cc:334
neighbor_basisfunc_struct::max_CS_factor
ergo_real max_CS_factor
Definition: integrals_2el_K_prep.cc:51
get_list_of_labeled_distrs
int get_list_of_labeled_distrs(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, DistributionSpecStructLabeled *resultList, int maxCountDistrs, ergo_real maxLimitingFactor, const ergo_real *dens, ergo_real maxDensityMatrixElement)
Definition: integrals_2el_utils.cc:369
utilities.h
Basic OS access utilities.
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
listsStruct
Definition: integrals_2el_K_prep.cc:306
identify_needed_elements_part
static int identify_needed_elements_part(ergo_real threshold, const csr_matrix_struct *dens_CSR, const int noOfNeighborsList[], const neighbor_basisfunc_struct *neighborList, const int maxNoOfNeighbors, int **longList, int *longListCounterList, int myIndex, int noOfParts)
Definition: integrals_2el_K_prep.cc:164
merge_lists
static int merge_lists(const int *list_1, int list_1_len, const int *list_2, int list_2_len, int *resultList)
Definition: integrals_2el_K_prep.cc:125
neighbor_basisfunc_struct::i
int i
Definition: integrals_2el_K_prep.cc:50
compare_distr_idxs_and_factor_structs
static int compare_distr_idxs_and_factor_structs(const void *p1in, const void *p2in)
Definition: integrals_2el_K_prep.cc:512
neighbor_basisfunc_struct
Definition: integrals_2el_K_prep.cc:49
basisinfo.h
Code for setting up basis functions starting from shells.
identify_needed_elements_thread_func
static void * identify_needed_elements_thread_func(void *arg)
Definition: integrals_2el_K_prep.cc:353
integrals_2el.h
Parameters related to integral evaluation.
ergo_CSR_get_nvalues_singlerow
int ergo_CSR_get_nvalues_singlerow(const csr_matrix_struct *csr, int row)
Definition: csr_matrix.cc:351
distr_idxs_and_factor_struct::limitingFactor
ergo_real limitingFactor
Definition: integrals_2el_K_prep.cc:508
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
distr_idxs_and_factor_struct::i2
int i2
Definition: integrals_2el_K_prep.cc:507
ergo_CSR_get_max_abs_element
ergo_real ergo_CSR_get_max_abs_element(const csr_matrix_struct *csr)
Definition: csr_matrix.cc:300
intPtr
int * intPtr
Definition: integrals_2el_K_prep.cc:304
output_current_memory_usage
void output_current_memory_usage(int logArea, const char *contextString)
Definition: output.cc:186
identify_needed_elements_thread_struct::thread
pthread_t thread
Definition: integrals_2el_K_prep.cc:330
create_CSR_for_K
int create_CSR_for_K(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, csr_matrix_struct *dens_CSR, csr_matrix_struct *K_CSR, int symmetryFlag)
Definition: integrals_2el_K_prep.cc:532
listsStruct::longListCounterList
int * longListCounterList
Definition: integrals_2el_K_prep.cc:308
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
identify_needed_elements_thread_struct::nThreads
int nThreads
Definition: integrals_2el_K_prep.cc:332
identify_needed_elements_thread_struct::noOfNeighborsList
const int * noOfNeighborsList
Definition: integrals_2el_K_prep.cc:335
DistributionSpecStructLabeled::limitingFactor
ergo_real limitingFactor
Definition: basisinfo.h:63
JK::Params::noOfThreads_K
int noOfThreads_K
Definition: integrals_2el.h:61
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80